[
  {
    "molid": "mol9679",
    "smiles": "O=C1Nc2nccnc2C(O)N1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C1Nc2nccnc2[C-](O)N1",
        "std_free_energy": -3.6900978088378906,
        "relative_population": 0.9743909258484098
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-][C@H]([O-])c2nccnc2N1",
        "std_free_energy": 5.080606460571289,
        "relative_population": 0.11431400852665954
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]c2nccnc2[C-](O)N1",
        "std_free_energy": 5.196308135986328,
        "relative_population": 0.10182416438978646
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1[N-][C-](O)c2nccnc2N1",
        "std_free_energy": 4.158040523529053,
        "relative_population": 0.2875840195975913
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C1[N-]c2nccnc2[C@@H](O)[N-]1",
        "std_free_energy": 4.844061851501465,
        "relative_population": 0.14482030987001984
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=C1Nc2nccnc2[C-]([O-])N1",
        "std_free_energy": 4.03884220123291,
        "relative_population": 0.3239902367717318
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]